2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methyl-1H-pyrazol-3-yl]-5-methoxy-4-propylphenol

• ChemBase ID: 183210
• Molecular Formular: C23H26N2O4
• Molecular Mass: 394.46354
• Monoisotopic Mass: 394.18925732
• SMILES: c1(c(cn(n1)C)c1cc2c(OCCCO2)cc1)c1c(cc(c(c1)CCC)OC)O
• Canonical SMILES: CCCc1cc(c(cc1OC)O)c1nn(cc1c1ccc2c(c1)OCCCO2)C
• InChI: InChI=1S/C23H26N2O4/c1-4-6-16-11-17(19(26)13-21(16)27-3)23-18(14-25(2)24-23)15-7-8-20-22(12-15)29-10-5-9-28-20/h7-8,11-14,26H,4-6,9-10H2,1-3H3
• InChIKey: LGBVLTZACKACLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methyl-1H-pyrazol-3-yl]-5-methoxy-4-propylphenol
• IUPAC Traditional name: 2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-3-yl]-5-methoxy-4-propylphenol

Database IDs

• PubChem SID: 164239120
• PubChem CID: 5428924

CALCULATED PROPERTIES

• Acid pKa: 8.813657
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.5955725
• LogD (pH = 7.4): 4.5794954
• Log P: 4.5958214
• Molar Refractivity: 123.3719 cm^3
• Polarizability: 45.5356 Å^3
• Polar Surface Area: 65.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds